sodium hydrate propane-1-sulfonate

• ChemBase ID: 134129
• Molecular Formular: C3H9NaO4S
• Molecular Mass: 164.15593
• Monoisotopic Mass: 164.01192405
• SMILES: CCCS(=O)(=O)[O-].O.[Na+]
• Canonical SMILES: CCCS(=O)(=O)[O-].O.[Na+]
• InChI: InChI=1S/C3H8O3S.Na.H2O/c1-2-3-7(4,5)6;;/h2-3H2,1H3,(H,4,5,6);;1H2/q;+1;/p-1
• InChIKey: QBQVXXQXZXDEHE-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium hydrate propane-1-sulfonate
• IUPAC Traditional name: sodium hydrate propane-1-sulfonate
• Synonyms: Sodium 1-propanesulfonate monohydrate; 1-Propanesulfonic acid sodium salt monohydrate; 1-丙烷磺酸 钠盐 一水合物; 丙烷磺酸钠 一水合物

Database IDs

• CAS Number: 304672-01-3
• MDL Number: MFCD00167033
• Beilstein Number: 3714817
• PubChem SID: 24862040; 24887901; 162228406
• PubChem CID: 23664778

CALCULATED PROPERTIES

• Acid pKa: -1.0590653
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.3052244
• LogD (pH = 7.4): -2.3052526
• Log P: 0.071146
• Molar Refractivity: 24.8062 cm^3
• Polarizability: 10.888813 Å^3
• Polar Surface Area: 57.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: soluble0.1 g/mL, clear, colorless
• Melting Point: 250 °C (dec.)(lit.)
• Absorption Wavelength: λ: 210 nm Amax: 0.1; λ: 220 nm Amax: 0.06; λ: 230 nm Amax: 0.04; λ: 260 nm Amax: 0.02; λ: 500 nm Amax: 0.02

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥97.0% (T); ≥99%; ≥99.0% (T); 99%
• Grade: for ion pair chromatography; Ion-Pair reagent; puriss.; purum
• Suitability: corresponds to standard for filter test; corresponds to standard for RP gradient test
• Description: anionic
• λ: 10 % in H2O
• Linear Formula: CH3CH2CH2SO3Na · H2O

DETAILS

Sigma Aldrich - 358959

Packaging
1 g in glass bottle